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	hartrees
Energy at 0K	-307.565684
Energy at 298.15K
HF Energy	-307.565684
Nuclear repulsion energy	241.530933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3123	3123	9.94	62.08	0.67	0.80
2	A'	3071	3071	28.85	77.07	0.69	0.81
3	A'	3007	3007	22.28	93.29	0.05	0.09
4	A'	3001	3001	3.88	218.29	0.01	0.01
5	A'	2991	2991	23.15	189.95	0.01	0.01
6	A'	1733	1733	252.91	8.50	0.24	0.38
7	A'	1466	1466	4.97	1.09	0.75	0.86
8	A'	1446	1446	2.49	6.80	0.75	0.86
9	A'	1419	1419	13.87	6.10	0.58	0.73
10	A'	1379	1379	4.91	2.16	0.68	0.81
11	A'	1351	1351	27.81	0.24	0.64	0.78
12	A'	1338	1338	17.85	1.55	0.42	0.59
13	A'	1212	1212	359.86	1.66	0.57	0.73
14	A'	1105	1105	4.87	7.39	0.10	0.18
15	A'	1027	1027	137.30	2.47	0.71	0.83
16	A'	982	982	13.33	1.19	0.11	0.19
17	A'	919	919	15.85	2.28	0.09	0.17
18	A'	828	828	8.90	7.41	0.21	0.35
19	A'	619	619	3.72	8.89	0.20	0.34
20	A'	421	421	0.97	0.47	0.58	0.74
21	A'	359	359	7.83	4.30	0.22	0.35
22	A'	190	190	5.38	0.43	0.53	0.70
23	A"	3081	3081	47.39	16.37	0.75	0.86
24	A"	3074	3074	8.03	57.92	0.75	0.86
25	A"	3050	3050	4.67	88.89	0.75	0.86
26	A"	1436	1436	5.65	5.20	0.75	0.86
27	A"	1426	1426	7.05	4.39	0.75	0.86
28	A"	1255	1255	0.83	3.85	0.75	0.86
29	A"	1141	1141	2.84	0.58	0.75	0.86
30	A"	1023	1023	4.05	0.09	0.75	0.86
31	A"	794	794	0.66	0.25	0.75	0.86
32	A"	588	588	3.66	0.35	0.75	0.86
33	A"	256	256	0.86	0.02	0.75	0.86
34	A"	150	150	4.44	0.04	0.75	0.86
35	A"	62	62	0.44	0.22	0.75	0.86
36	A"	27	27	0.28	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.035	0.000
C2	-0.919	-0.523	0.000
O3	0.000	0.486	0.000
O4	-0.625	-1.706	0.000
C5	1.398	0.067	0.000
C6	2.251	1.324	0.000
H7	-3.044	-0.793	0.000
H8	-2.479	0.669	0.888
H9	-2.479	0.669	-0.888
H10	1.575	-0.556	0.891
H11	1.575	-0.556	-0.891
H12	3.316	1.041	0.000
H13	2.055	1.935	-0.895
H14	2.055	1.935	0.895

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5128	2.3688	2.4335	3.7241	4.7546	1.0966	1.1016	1.1016	4.0444	4.0444	5.7309	4.8581	4.8581
C2	1.5128		1.3644	1.2193	2.3915	3.6688	2.1422	2.1545	2.1545	2.6487	2.6487	4.5149	3.9608	3.9608
O3	2.3688	1.3644		2.2790	1.4598	2.4020	3.3020	2.6400	2.6400	2.0880	2.0880	3.3625	2.6692	2.6692
O4	2.4335	1.2193	2.2790		2.6905	4.1775	2.5855	3.1410	3.1410	2.6373	2.6373	4.8042	4.6090	4.6090
C5	3.7241	2.3915	1.4598	2.6905		1.5185	4.5252	4.0235	4.0235	1.1016	1.1016	2.1509	2.1730	2.1730
C6	4.7546	3.6688	2.4020	4.1775	1.5185		5.7028	4.8575	4.8575	2.1876	2.1876	1.1022	1.1013	1.1013
H7	1.0966	2.1422	3.3020	2.5855	4.5252	5.7028		1.8014	1.8014	4.7102	4.7102	6.6198	5.8522	5.8522
H8	1.1016	2.1545	2.6400	3.1410	4.0235	4.8575	1.8014		1.7755	4.2355	4.5938	5.8753	5.0341	4.7080
H9	1.1016	2.1545	2.6400	3.1410	4.0235	4.8575	1.8014	1.7755		4.5938	4.2355	5.8753	4.7080	5.0341
H10	4.0444	2.6487	2.0880	2.6373	1.1016	2.1876	4.7102	4.2355	4.5938		1.7817	2.5253	3.1028	2.5377
H11	4.0444	2.6487	2.0880	2.6373	1.1016	2.1876	4.7102	4.5938	4.2355	1.7817		2.5253	2.5377	3.1028
H12	5.7309	4.5149	3.3625	4.8042	2.1509	1.1022	6.6198	5.8753	5.8753	2.5253	2.5253		1.7866	1.7866
H13	4.8581	3.9608	2.6692	4.6090	2.1730	1.1013	5.8522	5.0341	4.7080	3.1028	2.5377	1.7866		1.7891
H14	4.8581	3.9608	2.6692	4.6090	2.1730	1.1013	5.8522	4.7080	5.0341	2.5377	3.1028	1.7866	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.726	C1	C2	O4	125.584
C2	C1	H7	109.318	C2	C1	H8	109.997
C2	C1	H9	109.997	C2	O3	C5	115.691
O3	C2	O4	123.689	O3	C5	C6	107.497
O3	C5	H10	108.407	O3	C5	H11	108.407
C5	C6	H12	109.287	C5	C6	H13	111.079
C5	C6	H14	111.079	C6	C5	H10	112.235
C6	C5	H11	112.235	H7	C1	H8	110.060
H7	C1	H9	110.060	H8	C1	H9	107.390
H10	C5	H11	107.937	H12	C6	H13	108.344
H12	C6	H14	108.344	H13	C6	H14	108.627

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.522
2	C	0.444
3	O	-0.538
4	O	-0.509
5	C	1.098
6	C	0.589
7	H	-0.166
8	H	-0.113
9	H	-0.113
10	H	-0.347
11	H	-0.347
12	H	-0.167
13	H	-0.176
14	H	-0.176

	x	y	z	Total
	0.364	2.043	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	11.070	0.657	0.000
y	0.657	9.364	0.000
z	0.000	0.000	7.242

<r²>	204.523
(<r²>)^1/2	14.301

All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)